[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate

C30H39NO5 — CID 87659677

About [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate

[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate (PubChem CID 87659677) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate.

Molecular Properties

• Compound Name: [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate
• PubChem CID: 87659677
• Molecular Formula: C30H39NO5
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.28
• IUPAC Name: [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2OC(=O)CC(C)O)C(C)(C)CCC1
• InChI: InChI=1S/C30H39NO5/c1-20(12-14-25-22(3)11-8-16-30(25,5)6)9-7-10-21(2)17-28(34)31-26-15-13-24(33)19-27(26)36-29(35)18-23(4)32/h7,9-10,12-15,17,19,23,32-33H,8,11,16,18H2,1-6H3,(H,31,34)/b10-7+,14-12+,20-9+,21-17+
• InChIKey: FLSCVWKGVXYHGZ-IGHSUZHJSA-N
• XLogP: 6.54
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate?

The IUPAC name of [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate (CID 87659677) is [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate.

What is the SMILES notation for [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate?

The canonical SMILES for [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2OC(=O)CC(C)O)C(C)(C)CCC1.

What is the InChIKey of [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate?

The InChIKey is FLSCVWKGVXYHGZ-IGHSUZHJSA-N. The full InChI is InChI=1S/C30H39NO5/c1-20(12-14-25-22(3)11-8-16-30(25,5)6)9-7-10-21(2)17-28(34)31-26-15-13-24(33)19-27(26)36-29(35)18-23(4)32/h7,9-10,12-15,17,19,23,32-33H,8,11,16,18H2,1-6H3,(H,31,34)/b10-7+,14-12+,20-9+,21-17+.

What are the key properties of [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate?

[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate has a molecular weight of 493.64 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] 3-hydroxybutanoate is sourced from PubChem (CID 87659677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).